MMsINC Database Search


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MMsINC code: MMs03430720

Type: Neutral
Formula: C₁₃H₁₁ClN₄O₂S

SMILES:

Clc1nc(Sc2cc(OC)ccc2OC)c2nc[nH]c2n1

InChI:

InChI=1/C13H11ClN4O2S/c1-19-7-3-4-8(20-2)9(5-7)21-12-10-11(16-6-15-10)17-13(14)18-12/h3-6H,1-2H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3173 kcal/mol

Physical Properties
Molecular Weight: 322.776 g/mol	logS: -6.06525	SlogP: 3.1747	Reactive groups: 1

Topological Properties
Globularity: 0.104804	Sterimol/B1: 2.39236	Sterimol/B2: 4.20378	Sterimol/B3: 5.32157
Sterimol/B4: 7.40239	Sterimol/L: 14.8449

Surface and Volume Properties
Accessible surface: 525.882	Positive charged surface: 346.445	Negative charged surface: 179.437	Volume: 269.625
Hydrophobic surface: 398.078	Hydrophilic surface: 127.804

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.